2-(2,3-dihydro-1H-indol-1-yl)-5-(trifluoromethyl)aniline

• ChemBase ID: 47677
• Molecular Formular: C15H13F3N2
• Molecular Mass: 278.2723296
• Monoisotopic Mass: 278.10308309
• SMILES: N1(c2c(cc(C(F)(F)F)cc2)N)c2c(CC1)cccc2
• Canonical SMILES: Nc1cc(ccc1N1CCc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C15H13F3N2/c16-15(17,18)11-5-6-14(12(19)9-11)20-8-7-10-3-1-2-4-13(10)20/h1-6,9H,7-8,19H2
• InChIKey: OZMPKNJOSOOJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indol-1-yl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)aniline
• Synonyms: 2-(2,3-Dihydro-1H-indol-1-yl)-5-(trifluoromethyl)-phenylamine

Database IDs

• MDL Number: MFCD08699427
• PubChem SID: 162052440
• PubChem CID: 12519122

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7252862
• LogD (pH = 7.4): 3.725654
• Log P: 3.7256587
• Molar Refractivity: 73.4246 cm^3
• Polarizability: 26.076551 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false